Fig. 2: Mechanism and calculation results for the reaction of N2 with (H2O)2+•.
From: Efficient catalyst-free N2 fixation by water radical cations under ambient conditions
a Schematic diagram summarizing a possible mechanism for the reaction of N2 with (H2O)2+•. b The geometries and energies (in eV at 298 K and 1 atm pressure) of possible molecular and ionic species involved in the disproportionation reaction N2 + (H2O)2+• → NH2OH+• + HNO calculated with CCSD(T) method. Our expected accuracy is 0.04 eV, with the exception of transition state (TS) structure (gray, see Supplementary Note 1). Vertical arrows correspond to the process of electronic excitation/de-excitation. a: [H2O•••OH2]+. p1: NH2OH+•. p2: HNO. The atomic coordinates of the optimized computational models are shown in Supplementary Data File.
